3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one

C22H17N3O5S — CID 2525740

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H17N3O5S/c1-29-19-12-9-15(13-20(19)30-2)24-21(26)17-5-3-4-6-18(17)23-22(24)31-16-10-7-14(8-11-16)25(27)28/h3-13H,1-2H3
InChIKeyVZWBKALHJXBGAC-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.46
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one

3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one (PubChem CID 2525740) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
PubChem CID2525740
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H17N3O5S/c1-29-19-12-9-15(13-20(19)30-2)24-21(26)17-5-3-4-6-18(17)23-22(24)31-16-10-7-14(8-11-16)25(27)28/h3-13H,1-2H3
InChIKeyVZWBKALHJXBGAC-UHFFFAOYSA-N
XLogP4.46
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16817004
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
CID 2573422
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one (CID 2525740) is 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one is COc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one?
The InChIKey is VZWBKALHJXBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-29-19-12-9-15(13-20(19)30-2)24-21(26)17-5-3-4-6-18(17)23-22(24)31-16-10-7-14(8-11-16)25(27)28/h3-13H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one?
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one has a molecular weight of 435.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2525740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).